Molecular Quantum Circuit Design: A Graph-Based Approach

Abstract

Science is rich in abstract concepts that capture complex processes in astonishingly simple ways. A prominent example is the reduction of molecules to simple graphs. This work introduces a design principle for parametrized quantum circuits based on chemical graphs, providing a way forward in three major obstacles in quantum circuit design for molecular systems: Operator ordering, parameter initialization and initial state preparation. It allows physical interpretation of each individual component and provides an heuristic to qualitatively estimate the difficulty of preparing ground states for individual instances of molecules.

References in corpus (10)

• Simulated Quantum Computation of Molecular Energies
• Exact Parameterization of Fermionic Wave Functions via Unitary Coupled Cluster Theory
• Is the Trotterized UCCSD Ansatz chemically well-defined?
• The chromium dimer: closing a chapter of quantum chemistry
• ADAPT-VQE is insensitive to rough parameter landscapes and barren plateaus
• A Feasible Approach for Automatically Differentiable Unitary Coupled-Cluster on Quantum Computers
• Tequila: A platform for rapid development of quantum algorithms
• AGP-based unitary coupled cluster theory for quantum computers
• Minimal matrix product states and generalizations of mean-field and geminal wavefunctions
• Generating Approximate Ground States of Molecules Using Quantum Machine Learning

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• Reducing Entanglement With Physically-Inspired Fermion-To-Qubit Mappings
• Unleashed from Constrained Optimization: Quantum Computing for Quantum Chemistry Employing Generator Coordinate Inspired Method
• A Quantum Algorithmic Approach to Multiconfigurational Valence Bond Theory: Insights from Interpretable Circuit Design
• A Hybrid Qubit Encoding: Splitting Fock Space into Fermionic and Bosonic Subspaces
• Virtual Reality for Understanding Artificial-Intelligence-driven Scientific Discovery with an Application in Quantum Optics
• Multireference error mitigation for quantum computation of chemistry
• Connections between Richardson-Gaudin States, Perfect-Pairing, and Pair Coupled-Cluster Theory
• Meta-Designing Quantum Experiments with Language Models
• State Specific Measurement Protocols for the Variational Quantum Eigensolver
• Batched Line Search Strategy for Navigating through Barren Plateaus in Quantum Circuit Training